Support testing convergence on diffirent configuration (#196)

- also include run precision verification on Oxygen for oxides configurations.

aiida_sssp_workflow/cli/run.py

@@ -105,7 +105,9 @@ def launch(
 
     computer = pw_code.computer.label
     label, _ = os.path.splitext(basename)
-    label = orm.Str(f"({protocol}-{criteria}-{cutoff_control} at {computer}) {label}")
+    label = orm.Str(
+        f"({protocol}-{criteria}-{cutoff_control} at {computer} - {configuration}) {label}"
+    )
 
     with open(pseudo, "rb") as stream:
         pseudo = UpfData(stream)

aiida_sssp_workflow/workflows/convergence/_base.py

@@ -239,7 +239,7 @@ def init_setup(self):
         self.ctx.structure = get_standard_structure(self.ctx.element, prop='convergence', configuration=configuration)
 
         # For configuration that contains O, which is the configuration from ACWF set, we need to add O pseudo
-        if "O" in self.ctx.structure.get_kind_names():
+        if "O" in self.ctx.structure.get_kind_names() and self.ctx.element != "O":
             self.ctx.pseudos["O"] = get_pseudo_O()
 
     def is_magnetic_element(self):
@@ -251,12 +251,14 @@ def extra_setup_for_magnetic_element(self):
         Extra setup for magnetic element, set starting magnetization
         and reset pseudos to correspont elements name.
         """
-        self.ctx.structure, magnetic_extra_parameters = get_magnetic_inputs(self.ctx.structure)
-        self.ctx.extra_pw_parameters = update_dict(self.ctx.extra_pw_parameters, magnetic_extra_parameters)
-
-        # override pseudos setting
-        # required for O, Mn, Cr where the kind names varies for sites
-        self.ctx.pseudos = reset_pseudos_for_magnetic(self.inputs.pseudo, self.ctx.structure)
+        # ! only for typical configuration we set the starting magnetization and reset pseudos
+        if "configuration" in self.inputs and self.inputs.configuration.value == 'TYPICAL':
+            self.ctx.structure, magnetic_extra_parameters = get_magnetic_inputs(self.ctx.structure)
+            self.ctx.extra_pw_parameters = update_dict(self.ctx.extra_pw_parameters, magnetic_extra_parameters)
+
+            # override pseudos setting
+            # required for O, Mn, Cr where the kind names varies for sites
+            self.ctx.pseudos = reset_pseudos_for_magnetic(self.inputs.pseudo, self.ctx.structure)
 
     def is_rare_earth_element(self):
         """Check if the element is rare earth"""

aiida_sssp_workflow/workflows/convergence/delta.py

@@ -75,29 +75,33 @@ def setup_code_parameters_from_protocol(self):
         self.ctx.scale_count = self._SCALE_COUNT = protocol["scale_count"]
         self.ctx.scale_increment = self._SCALE_INCREMENT = protocol["scale_increment"]
 
-        # configuration for delta convergence read from mapping.json of static
-        # Instead of hard code the configuration, the configuration is read from mapping.json
-        import_path = importlib.resources.path(
-            "aiida_sssp_workflow.statics.structures", f"mapping.json"
-        )
-        with import_path as path, open(path, "r") as handle:
-            mapping = json.load(handle)
-
-        dir, fn = mapping[self.ctx.element]["convergence"].split("/")
-
-        if str.upper(dir) == "TYPICAL":
-            self.report(f"Use typical configuration for {self.ctx.element}")
-            element = fn.split(".")[0]
-            assert element == self.ctx.element
-            self.ctx.configuration = "TYPICAL"
+        # Please check README for what and why we use configuration set 'convergence'
+        # for convergence verification.
+        if "configuration" in self.inputs:
+            self.ctx.configuration = self.inputs.configuration.value
         else:
-            # the convergence configuration is read from ACWF set
-            element, configuration = fn.replace("-", ".").split(".")[:-1]
-            self.report(
-                f"Use ACWF configuration {configuration} for {self.ctx.element}"
+            # configuration for delta convergence read from mapping.json as default
+            import_path = importlib.resources.path(
+                "aiida_sssp_workflow.statics.structures", f"mapping.json"
             )
-            assert element == self.ctx.element
-            self.ctx.configuration = configuration
+            with import_path as path, open(path, "r") as handle:
+                mapping = json.load(handle)
+
+            dir, fn = mapping[self.ctx.element]["convergence"].split("/")
+
+            if str.upper(dir) == "TYPICAL":
+                self.report(f"Use typical configuration for {self.ctx.element}")
+                element = fn.split(".")[0]
+                assert element == self.ctx.element
+                self.ctx.configuration = "TYPICAL"
+            else:
+                # the convergence configuration is read from ACWF set
+                element, configuration = fn.replace("-", ".").split(".")[:-1]
+                self.report(
+                    f"Use ACWF configuration {configuration} for {self.ctx.element}"
+                )
+                assert element == self.ctx.element
+                self.ctx.configuration = configuration
 
         # Set context parameters
         self.ctx.kpoints_distance = self._KDISTANCE

aiida_sssp_workflow/workflows/measure/delta.py

@@ -111,8 +111,10 @@ def init_setup(self):
         # keys here are: BCC, FCC, SC, Diamond, XO, XO2, XO3, X2O, X2O3, X2O5, RE
         # parentatheses means not supported yet.
         if self.ctx.element == "O":
-            # For oxygen, only unaries are available.
-            self.ctx.configuration_list = self._UNARIE_CONFIGURATIONS
+            # For oxygen, still run for oxides but use only the tested pseudo.
+            self.ctx.pseudos_oxide = {
+                element: self.inputs.pseudo,
+            }
         elif self.ctx.element in NO_TYPICAL_CONF_ELEMENTS:
             # Don't have typical structure for At, Fr, Ra
             self.ctx.configuration_list = (
@@ -143,6 +145,8 @@ def extra_setup_for_magnetic_element(self):
         """
         Extra setup for magnetic element, set starting magnetization
         and reset pseudos to correspont elements name.
+
+        ! only for TYPEICAL structure.
         """
         (
             self.ctx.structures["TYPICAL"],